DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:54:46 UTC
Update Date	2025-03-25 00:51:47 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02189405
Frequency	0.5
Structure
Chemical Formula	C₃₃H₃₆FNO₄S
Molecular Mass	561.2349
SMILES	CC(C)c1c(CSc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O
InChI Key	PFHBOEQGRXHNOG-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic acids and derivatives
Class	hydroxy acids and derivatives
Subclass	medium-chain hydroxy acids and derivatives
Direct Parent	medium-chain hydroxy acids and derivatives
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	alkylarylthioethers aryl fluorides azacyclic compounds beta hydroxy acids and derivatives carbonyl compounds carboxylic acids fluorobenzenes halogenated fatty acids heteroaromatic compounds heterocyclic fatty acids hydrocarbon derivatives hydroxy fatty acids medium-chain fatty acids monocarboxylic acids and derivatives organic oxides organofluorides organonitrogen compounds organopnictogen compounds secondary alcohols substituted pyrroles sulfenyl compounds thiophenol ethers thiophenols
Substituents	aryl fluoride fatty acyl monocyclic benzene moiety carbonyl group carboxylic acid aromatic heteromonocyclic compound heterocyclic fatty acid fatty acid substituted pyrrole alkylarylthioether organosulfur compound carboxylic acid derivative organohalogen compound medium-chain hydroxy acid aryl thioether beta-hydroxy acid fluorobenzene organic oxide thiophenol thiophenol ether organonitrogen compound organopnictogen compound medium-chain fatty acid hydroxy fatty acid organoheterocyclic compound alcohol halogenated fatty acid sulfenyl compound azacycle organofluoride heteroaromatic compound aryl halide monocarboxylic acid or derivatives organic oxygen compound thioether pyrrole secondary alcohol hydrocarbon derivative benzenoid organic nitrogen compound halobenzene organooxygen compound

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